3-iodo-1H-indazole-4-carbonitrile

• ChemBase ID: 804706
• Molecular Formular: C8H4IN3
• Molecular Mass: 269.04193
• Monoisotopic Mass: 268.94499514
• SMILES: c1(n[nH]c2cccc(c12)C#N)I
• Canonical SMILES: N#Cc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C8H4IN3/c9-8-7-5(4-10)2-1-3-6(7)11-12-8/h1-3H,(H,11,12)
• InChIKey: ASELKRKBVMZMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazole-4-carbonitrile
• IUPAC Traditional name: 3-iodo-1H-indazole-4-carbonitrile
• Synonyms: 3-IODO-1H-INDAZOLE-4-CARBONITRILE

Database IDs

• CAS Number: 944898-93-5

CALCULATED PROPERTIES

• Acid pKa: 9.142234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1138391
• LogD (pH = 7.4): 2.106336
• Log P: 2.113936
• Molar Refractivity: 54.8653 cm^3
• Polarizability: 21.67034 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%